- InChI
- InChI=1S/C9H17BrO2/c1-7(2)8(3)12-9(11)5-4-6-10/h7-8H,4-6H2,1-3H3
- InChI Key
- YRPLOBCIKDOYHQ-UHFFFAOYSA-N
- Formula
- C9H17BrO2
- SMILES
- CC(C)C(C)OC(=O)CCCBr
- Molecular Weight1
- 237.13
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -558.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.67 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.00 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.749 | Crippen Calculated Property | |
| McVol | 162.610 | ml/mol | McGowan Calculated Property |
| Inp | [1327.00; 1327.00] |
|
|
| Inp | 1327.00 | NIST | |
| Inp | 1327.00 | NIST | |
| Tboil | 496.33 | K | Relay (1.0) Calculated Property |
| Tfus | 230.54 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [226.10; 501.90] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 2.49430e+01 | |||
| Coefficient B | 8.54060e-01 | |||
| Coefficient C | -4.49000e-04 | |||
| Coefficient D | 7.19000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 226.10 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 274.08 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 317.19 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 355.67 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 389.74 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 419.62 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 445.56 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 467.76 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 486.47 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 501.90 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0076630; 0.0002388] | Pa×s | [263.32; 505.13] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.21174e+01 | |||
| Coefficient B | 1.90802e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 263.32 | |||
| Temperature range, max. | 505.13 | |||
| η | 0.0076630 | Pa×s | 263.32 | Calculated Property |
| η | 0.0039178 | Pa×s | 290.19 | Calculated Property |
| η | 0.0022442 | Pa×s | 317.05 | Calculated Property |
| η | 0.0014024 | Pa×s | 343.92 | Calculated Property |
| η | 0.0009382 | Pa×s | 370.79 | Calculated Property |
| η | 0.0006627 | Pa×s | 397.66 | Calculated Property |
| η | 0.0004891 | Pa×s | 424.52 | Calculated Property |
| η | 0.0003743 | Pa×s | 451.39 | Calculated Property |
| η | 0.0002952 | Pa×s | 478.26 | Calculated Property |
| η | 0.0002388 | Pa×s | 505.13 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Bromobutyric acid, 3-methylbut-2-yl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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